2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium

C21H26N3O4S+ — CID 7511076

IUPAC2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12
InChIInChI=1S/C21H25N3O4S/c1-23(2)12-13-24(18(25)14-28-15-8-6-5-7-9-15)21-22-19-16(26-3)10-11-17(27-4)20(19)29-21/h5-11H,12-14H2,1-4H3/p+1
InChIKeyMHRUINBAAWRIHK-UHFFFAOYSA-O
MW416.52 g/mol
LogP1.87
Rot. Bonds9

About 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium

2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium (PubChem CID 7511076) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
PubChem CID7511076
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12
InChIInChI=1S/C21H25N3O4S/c1-23(2)12-13-24(18(25)14-28-15-8-6-5-7-9-15)21-22-19-16(26-3)10-11-17(27-4)20(19)29-21/h5-11H,12-14H2,1-4H3/p+1
InChIKeyMHRUINBAAWRIHK-UHFFFAOYSA-O
XLogP1.87
TPSA65.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3-methylphenoxy)acetamide
CID 43964831
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7511036
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 41076059
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986731
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997648
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964808

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium (CID 7511076) is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium is COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12.
What is the InChIKey of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The InChIKey is MHRUINBAAWRIHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-23(2)12-13-24(18(25)14-28-15-8-6-5-7-9-15)21-22-19-16(26-3)10-11-17(27-4)20(19)29-21/h5-11H,12-14H2,1-4H3/p+1.
What are the key properties of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium has a molecular weight of 416.52 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).